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Density functional theory for inhomogeneous associating chain fluids.

P Bryk1, S Sokołowski, O Pizio

  • 1Department for the Modeling of Physico-Chemical Processes, MCS University, 20031 Lublin, Poland. bryk@hektor.umcs.lublin.pl

The Journal of Chemical Physics
|July 20, 2006
PubMed
Summary

We developed a new theory for associating chain molecules, improving predictions for liquid-vapor interfaces and capillary condensation. Associating chain properties depend on association energy, falling between nonassociating chains of same and double length.

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Area of Science:

  • Statistical Mechanics
  • Physical Chemistry
  • Soft Matter Physics

Background:

  • Chain molecules exhibit complex behavior influenced by intermolecular forces and structure.
  • Understanding inhomogeneous systems like interfaces and confined fluids is crucial in physical chemistry.
  • Associating interactions introduce specific directional forces that significantly alter molecular organization.

Purpose of the Study:

  • To develop a nonlocal density functional theory for associating chain molecules.
  • To accurately model chain molecules using intramolecular potential formalism.
  • To investigate the structure of liquid-vapor interfaces and capillary condensation in associating systems.

Main Methods:

  • Modeling chains as tangent spheres with Lennard-Jones interactions.

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  • Incorporating short-ranged, directional interaction sites on selected segments.
  • Utilizing intramolecular potential formalism for accurate chain representation.
  • Analyzing systems with strongly varying external fields, such as attractive walls.

    • Main Results:

    • The proposed theory accurately describes associating chain molecules, especially under external fields.
    • Investigated the liquid-vapor interface and capillary condensation of a model associating chain.
    • Found that properties of inhomogeneous associating chains are dependent on association energy.
    • Observed that associating chain behavior is intermediate between nonassociating chains of same and double length.

    Conclusions:

    • The nonlocal density functional theory provides an accurate framework for associating chain molecules.
    • Association energy is a key factor determining the properties of inhomogeneous associating chains.
    • The findings offer insights into the behavior of associating chains in confined geometries and at interfaces.